(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

C23H25FN4O — CID 98282069

IUPAC(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCCCC[C@]1(C)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C23H25FN4O/c1-3-4-5-8-15-23(2)26-19-10-7-6-9-18(19)21-25-22(29)20(27-28(21)23)16-11-13-17(24)14-12-16/h6-7,9-14,26H,3-5,8,15H2,1-2H3/t23-/m1/s1
InChIKeyFWNULQKBTRUWOP-HSZRJFAPSA-N
MW392.48 g/mol
LogP5.18
Rot. Bonds6

About (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 98282069) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID98282069
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCCCC[C@]1(C)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C23H25FN4O/c1-3-4-5-8-15-23(2)26-19-10-7-6-9-18(19)21-25-22(29)20(27-28(21)23)16-11-13-17(24)14-12-16/h6-7,9-14,26H,3-5,8,15H2,1-2H3/t23-/m1/s1
InChIKeyFWNULQKBTRUWOP-HSZRJFAPSA-N
XLogP5.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282083
(6R)-3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 98300944
3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 86806690
(6S)-6-ethyl-3,6-dimethyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282067
(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
CID 99803264
(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one
CID 100600926
1'-methyl-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-piperidine]-2-one
CID 71912959
3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71913016
(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282052
3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-oxane]-2-one
CID 99803272
3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71912943
1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
CID 102564192

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 98282069) is (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is CCCCCC[C@]1(C)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21.
What is the InChIKey of (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is FWNULQKBTRUWOP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-3-4-5-8-15-23(2)26-19-10-7-6-9-18(19)21-25-22(29)20(27-28(21)23)16-11-13-17(24)14-12-16/h6-7,9-14,26H,3-5,8,15H2,1-2H3/t23-/m1/s1.
What are the key properties of (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 392.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 98282069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).